Information card for entry 7124162

Structure parameters

• Formula: C44 H38 Cl6 S3
• Calculated formula: C43 H37 Cl3 S3
• Title of publication: Self-sorting in dynamic disulfide assembly: new biphenyl-bridged “nanohoops” and unsymmetrical cyclophanes
• Authors of publication: Phan, Ngoc-Minh; Choy, Emma P. K. L.; Zakharov, Lev N.; Johnson, Darren W.
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 20.8036 ± 0.0011 Å
• b: 5.6365 ± 0.0004 Å
• c: 35.382 ± 0.002 Å
• α: 90°
• β: 93.946 ± 0.004°
• γ: 90°
• Cell volume: 4139 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1637
• Residual factor for significantly intense reflections: 0.1221
• Weighted residual factors for significantly intense reflections: 0.3368
• Weighted residual factors for all reflections included in the refinement: 0.3632
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No